Structure Database (LMSD)

Common Name
ethyl 2E,4Z-decadienoate
Systematic Name
ethyl 2E,4Z-decadienoate
Synonyms
  • WE(2:0/10:2(2E,4Z))
  • pear ester
LM ID
LMFA07010480
Formula
C12H20O2
Exact Mass
Calculate m/z
196.14633
Sum Composition
SFE 12:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pyrus communis (#23211)
Magnoliopsida (#3398)
Attractants from Bartlett pear for codling moth, Cydia pomonella (L.), larvae.,
Naturwissenschaften, 2001
Pubmed ID: 11572015

String Representations

InChiKey (Click to copy)
OPCRGEVPIBLWAY-QNRZBPGKSA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
SMILES (Click to copy)
O=C(/C=C/C=C\CCCCC)OCC

Other Databases

KEGG ID
C08486
HMDB ID
HMDB0036599
CHEBI ID
4896
PubChem CID
5281162
Cayman ID
30835

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 225.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.53
Molar Refractivity 59.54

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Created at
-
Updated at
6th Jun 2022